Inputs¶
List of inputs of EPW v5.7¶
&inputepw¶
A adapt_ethrdg_plrn, a2f, amass, asr_typ, assume_metal
B band_plot, bands_skipped, bfieldx, bfieldy, bfieldz, bnd_cum, broyden_beta, broyden_ndim
C cal_psir_plrn, carrier, conv_thr_iaxis, conv_thr_plrn, conv_thr_racon, conv_thr_raxis, cumulant
D degaussq, degaussw, delta_approx, delta_qsmear, delta_smear, dvscf_dir
E efermi_read, eig_read, elecselfen, eliashberg, elph, ep_coupling, epbwrite, epbread, epexst, ephwrite, epmatkqread, eps_acustic, epsiHEG, epwread, epwwrite, etf_mem, ethrdg_plrn
F fermi_diff, fermi_energy, fermi_plot, fila2f, fildvscf, filkf, filqf, filukk, filukq, fixsym, fsthick
G gap_edge
I imag_read, init_ethrdg_plrn, init_k0_plrn, init_ntau_plrn, init_plrn, init_sigma_plrn, interp_Ank_plrn, interp_Bqu_plrn, int_mob, io_lvl_plrn, iterative_bte, iverbosity
L lacon, laniso, lifc, limag, lindabs, liso, longrange, lpade, lphase, lpolar, lreal, lscreen, lunif
M max_memlt, meff, mob_maxiter, mp_mesh_k, mp_mesh_q, muc
N nbndsub, ncarrier, nc, nel, nest_fn, nethrdg_plrn, ngaussw, niter_plrn, nk1, nk2, nk3, nkf1, nkf2, nqf3, nq1, nq2, nq3, nqf1, nqf2, nqf3, npade, nqsmear, nqstep, n_r, nsiter, nsmear, nstemp, nswi, nswc, nswfc, nw, nw_specfun
O omegamax, omegamin, omegastep
P phonselfen, plselfen, plrn, prefix, prtgkk, pwc
R rand_nq, rand_nk, rand_q, rand_k, restart, restart_filq, restart_plrn, restart_step
S scell_mat, scell_mat_plrn, scr_typ, scatread, scattering, scattering_serta, scattering_0rta, scissor, selecqread, smear_rpa, specfun_el, specfun_ph, specfun_pl, system_2d, shortrange, step_wf_grid_plrn
T temps, tc_linear, tc_linear_solver, type_plrn
V vme
W wannierize, wepexst, wmax, wmax_specfun, wmin, wmin_specfun, wscut, wsfc
/
—- If wannierize = .true. the following input variable apply
auto_projections, dis_froz_min, dis_froz_max, iprint, num_iter, proj, reduce_unk, scdm_entanglement, scdm_mu, scdm_proj, scdm_sigma, wannier_plot, wannier_plot_list, wannier_plot_radius, wannier_plot_scale, wannier_plot_supercell, wdata
—- If a file named quadrupole.fmt is present in the running directory, the code will use quadrupoles to perform the interpolation of the electron-phonon matrix elements and dynamical matrices. The structure of the file is as follow:
atom dir Qxx Qyy Qzz Qyz Qxz Qxy
1 1 XXXXXXXX XXXXXXXX XXXXXXXX XXXXXXXX XXXXXXXX XXXXXXXX
1 2 XXXXXXXX XXXXXXXX XXXXXXXX XXXXXXXX XXXXXXXX XXXXXXXX
1 3 XXXXXXXX XXXXXXXX XXXXXXXX XXXXXXXX XXXXXXXX XXXXXXXX
2 1 XXXXXXXX XXXXXXXX XXXXXXXX XXXXXXXX XXXXXXXX XXXXXXXX
2 2 XXXXXXXX XXXXXXXX XXXXXXXX XXXXXXXX XXXXXXXX XXXXXXXX
2 3 XXXXXXXX XXXXXXXX XXXXXXXX XXXXXXXX XXXXXXXX XXXXXXXX
...
where XXXXXXXX have to be replaced by the value of the quadrupoles which can be obtained, for example, using the ABINIT software
a2f¶
Type |
LOGICAL
|
Default |
.false.
|
Description |
Calculate Eliashberg spectral function, \(\alpha^2F(\omega)\), transport Eliashberg spectral function \(\alpha^2 F_{\rm tr}(\omega)\), and phonon density of states \(F(\omega)\). Only allowed in the case of phonselfen = .true.
|
amass(:)¶
Variable |
amass(i), i=1,ntyp
|
Type |
REAL
|
Default |
0.0
|
Description |
Atomic mass [amu] of each atomic type. If not specified, masses are read from data file.
|
asr_typ¶
Type |
CHARACTER
|
Default |
‘simple’
|
Description |
Kind of acoustic sum rule that can be imposed in real space. Possible ASR are ‘simple’, ‘crystal’, ‘one-dim’ and ‘zero-dim’.
|
assume_metal¶
Type |
LOGICAL
|
Default |
.false.
|
Description |
Assume we have a metal. This flag should only be activated in the context of transport (conductivity or resistivity) calculations. In that case use a Fermi-Dirac distribution.
|
band_plot¶
Type |
LOGICAL
|
Default |
.false.
|
Description |
bands_skipped¶
Type |
CHARACTER
|
Default |
'' |
Description |
List of bands to exclude from the wannierization, where the number of excluded bands should be smaller or equal to nbndskip. For example,
bands_skipped = 'exclude_bands = 1:5' means the first 5 bands are excluded from the wannierization. |
bfieldx, bfieldy, bfieldz¶
Type |
REAL
|
Default |
0.0
|
Description |
The magnetic field in the x, y and z Cartesian directions in [Tesla].
|
bnd_cum¶
Type |
INTEGER
|
Default |
1
|
Description |
Band index for which the cumulant calculation is done. For more than one band, you need to perform multiple calculation and add the results together.
|
broyden_beta¶
Type |
REAL
|
Default |
0.7
|
Description |
Mixing factor for Broyden mixing scheme.
|
broyden_ndim¶
Type |
INTEGER
|
Default |
8
|
Description |
Number of iterations used in the Broyden mixing scheme.
|
carrier¶
Type |
LOGICAL
|
Default |
.false.
|
Description |
If .true. it computes the intrinsic electron or hole mobility such that the carrier concentration is given by ncarrier.
|
conv_thr_iaxis¶
Type |
REAL
|
Default |
1.d-05
|
Description |
Convergence threshold for iterative solution of imaginary-axis Eliashberg equations.
|
conv_thr_racon¶
Type |
REAL
|
Default |
5.d-05
|
Description |
Convergence threshold for iterative solution of the analytic continuation of Eliashberg equations from imaginary- to real-axis.
|
conv_thr_raxis¶
Type |
REAL
|
Default |
5.d-04
|
Description |
Convergence threshold for iterative solution of real-axis Eliashberg equations.
|
cumulant¶
Type |
LOGICAL
|
Default |
.false.
|
Description |
If .true. calculates the electron spectral function using the cumulant expansion method. Can be used as independent postprocessing by setting ep_coupling =.false.
|
degaussq¶
Type |
REAL
|
Default |
0.05
|
Description |
Smearing for sum over q in the e-ph coupling in [meV]
|
degaussw¶
Type |
REAL
|
Default |
0.025
|
Description |
Smearing in the energy-conserving delta functions in [eV]
|
delta_approx¶
Type |
LOGICAL
|
Default |
.false.
|
Description |
If .true. the double delta approximation is used to compute the phonon self-energy.
|
delta_qsmear¶
Type |
REAL
|
Default |
0.05
|
Description |
Change in the energy for each additional smearing in the a2f in [meV].
|
delta_smear¶
Type |
REAL
|
Default |
0.01
|
Description |
Change in the energy for each additional smearing in the phonon self-energy in [eV]
|
dvscf_dir¶
Type |
CHARACTER
|
Default |
‘./’
|
Description |
Directory where ‘prefix.[dvscf|dyn]_q??’ files are located.
|
efermi_read¶
Type |
LOGICAL
|
Default |
.false.
|
Description |
If .true. the Fermi energy is read from the input file.
|
eig_read¶
Type |
LOGICAL
|
Default |
.false.
|
Description |
If .true. then read a set of eigenvalues from ksdata.fmt. Can be used to read GW (or other) eigenenergies. The code expect a file called “prefix.eig” to be read. One need to provide the same number of bands as in the nscf calculations and all k-points.
|
elecselfen¶
Type |
LOGICAL
|
Default |
.false.
|
Description |
Calculate the electron self-energy from the el-ph interaction
|
eliashberg¶
Type |
LOGICAL
|
Default |
.false.
|
Description |
If .true. solve the Eliashberg equations and/or calculate the Eliashberg spectral function.
1) if laniso =.true., the anisotropic Eliashberg equations are solved. This requires that .ephmat, .freq, .egnv, .ikmap files are read from the disk. The files are written when ephwrite =.true. in the input file (see ephwrite variable).
2) if liso =.true., the isotropic Eliashberg equations are solved. This requires that either (a) .ephmat, .freq, .egnv, .ikmap files (see ephwrite variable) or (b) isotropic Eliashberg spectral function file (see fila2f variable) are read from the disk.
3) if .not. laniso and .not. liso , the Eliashberg spectral function is calculated. This requires that .ephmat, .freq, .egnv, .ikmap files are read from the disk. The files are written when ephwrite =.true. in the input file (see ephwrite variable).
Note: To reuse .ephmat, .freq, .egnv, .ikmap files obtained in a previous run, one needs to set ep_coupling =.false., elph =.false., and ephwrite =.false. in the input file.
|
ep_coupling¶
Type |
LOGICAL
|
Default |
.true.
|
Description |
If .true. run e-ph coupling calculation.
|
epbwrite, epbread¶
Type |
LOGICAL
|
Default |
.false.
|
Description |
If epbwrite = .true., the electron-phonon matrix elements in the coarse Bloch representation and relevant data (dyn matrices) are written to disk. If epbread = .true. the above quantities are read from the ‘prefix.epb’ files. Pool dependent files.
|
epexst¶
Type |
LOGICAL
|
Default |
.false.
|
Description |
If .true. then prefix.epmatwp files are already on disk (don’t recalculate). This is a debugging parameter.
|
ephwrite¶
Type |
LOGICAL
|
Default |
.false.
|
Description |
Writes 4 files (in prefix.ephmat directory) that are required when solving the Eliashberg equations. ‘ephmatXX’ (XX: pool dependent files) files with e-ph matrix elements within the Fermi window (fsthick) on fine k and q meshes on the disk, ‘freq’ file contains the phonon frequencies, ‘egnv’ file contains the eigenvalues within the Fermi window, and ‘ikmap’ file contains the index of the k-point on the irreducible grid within the Fermi window. These files are required to solve the Eliashberg equations when eliashberg = .true.. The files can be reused for subsequent evaluations of the Eliashberg equations at different temperatures. ephwrite doesn’t work with random k- or q-meshes and requires nkf1,nkf2,nkf3 to be multiple of nqf1,nqf2,nqf3.
|
epmatkqread¶
Type |
LOGICAL
|
Default |
.false.
|
Description |
If .true. restart an IBTE calculation from scattering written to files.
|
eps_acustic¶
Type |
REAL
|
Default |
5.d0
|
Description |
The lower boundary for the phonon frequency in el-ph and a2f calculations in [cm-1].
|
epsiHEG¶
Type |
REAL
|
Default |
0.25d0
|
Description |
Dielectric constant at zero doping for electron-plasmon.
|
epwread¶
Type |
LOGICAL
|
Default |
.false.
|
Description |
If epwread = .true., the electron-phonon matrix elements in the coarse Wannier representation are read from the ‘epwdata.fmt’ and ‘XX.epmatwpX’ files. Each pool reads the same file. It is used for a restart calculation and requires kmaps = .true. A prior calculation with epwwrite = .true is also required.
|
epwwrite¶
Type |
LOGICAL
|
Default |
.true.
|
Description |
If epwwrite = .true., the electron-phonon matrix elements in the coarse Wannier representation and relevant data (dyn matrices) are written to disk. Each pool reads the same file.
|
etf_mem¶
Type |
INTEGER
|
Default |
1
|
Description |
If etf_mem = 0, then all the fine Bloch-space el-ph matrix elements are stored in memory (faster). When etf_mem = 1, more IO (slower) but less memory is required. When etf_mem = 2, an additional loop is done on mode for the fine grid interpolation part. This reduces the memory further by a factor “nmodes”.
|
fermi_diff¶
Type |
REAL
|
Default |
1.d0
|
Description |
Difference between Fermi energy and band edge (in eV). Only relevant when lscreen = .true.
|
fermi_energy¶
Type |
REAL
|
Default |
0.d0
|
Description |
Value of the Fermi energy read from the input file in [eV].
|
fermi_plot¶
Type |
LOGICAL
|
Default |
.false.
|
Description |
If .true., write Fermi surface files (in .cube format which can be plotted with VESTA) on nkf1, nkf2, nqf3.
|
fila2f¶
Type |
CHARACTER
|
Default |
'' |
Description |
Input file with isotropic Eliashberg spectral function. The file contains the Eliashberg spectral function as a function of frequency in [meV]. This file can only be used to calculate the isotropic Eliashberg equations. In this case
*.ephmat, *.freq, *.egnv, and *.ikmap files are not required. |
fildvscf¶
Type |
CHARACTER
|
Default |
'' |
Description |
Output file containing deltavscf (not used in calculation)
|
filkf¶
Type |
CHARACTER
|
Default |
‘./’
|
Description |
File which contains the fine k-mesh or the k-path of electronic states to be calculated for elinterp. Crystal coordinates.
|
filqf¶
Type |
CHARACTER
|
Default |
‘./’
|
Description |
File which contains the fine q-mesh or the q-path of phonon states to be calculated for phinterp. Crystal coordinates.
|
filukk¶
Type |
CHARACTER
|
Default |
‘prefix.ukk’
|
Description |
The name of the file containing the rotation matrix U(k) which describes the MLWFs.
|
filukq¶
Type |
CHARACTER
|
Default |
‘prefix.ukq’
|
Description |
The name of the file containing the rotation matrix U(k+q) which describes the MLWFs.
|
fixsym¶
Type |
LOGICAL
|
Default |
.false.
|
Description |
If .true. try to fix the symmetry-related issues.
|
fsthick¶
Type |
REAL
|
Default |
1.d10
|
Description |
Width of the Fermi surface window to take into account states in the self-energy delta functions in [eV]. Narrowing this value reduces the number of bands included in the selfenergy calculations.
|
gap_edge¶
Type |
REAL
|
Default |
0.d0
|
Description |
Initial guess for the superconducting gap edge if gap_edge .gt. 0.d0 in [eV]. Otherwise the initial guess for the gap is estimated based on the critical temperature found from the Allen-Dynes formula and BCS ratio (2*gap/T_c=3.52)
|
imag_read¶
Type |
LOGICAL
|
Default |
.false.
|
Description |
If .true. read from file the superdconducting gap and renormalization function on the imaginary-axis at a temperature XX. The required file is ‘prefix.imag_aniso_XX’. The temperature should be specified as temps(1) =XX in the input file. This flag works if limag =.true. and laniso =.true., and can be used to:
(1) solve the Eliashberg equations on the real-axis with lpade =.true. or lacon =.true. starting from the imaginary-axis solutions at temperature XX;
(2) solve the Eliashberg equations on the imaginary-axis at temperatures grater than XX using as a starting point the gap estimated at temperature XX.
(3) write to file the superconducting gap on the Fermi surface in cube format at temperature XX. The output file is ‘prefix.imag_aniso_gap_XX_YY.cube’, where YY is the band number within the chosen energy window during the EPW calculation. The file is written if iverbosity =2.
|
int_mob¶
Type |
LOGICAL
|
Default |
.false.
|
Description |
If .true. and carrier = .false. it compute the intrinsic mobility such that the electron carrier concentration and hole concentration are the same (only one Fermi level) and give both electron and hole mobility in the same run. If the gap is too big, the number of carrier will be so small that the code will be unstable. If .true. and carrier = .true. it will compute the intrinsic electron and hole mobility with two Fermi level such that the electron and hole carrier concentration is ncarrier.
|
iterative_bte¶
Type |
LOGICAL
|
Default |
.false.
|
Description |
If .true. it compute the iterative Boltzmann Transport Equation (IBTE) intrinsic mobility such that the electron carrier concentration and hole concentration are the same (only one Fermi level) and give both electron and hole mobility in the same run. If the gap is too big, the number of carrier will be so small that the code will be unstable. If .true. and carrier = .true. it will compute the intrinsic electron and hole mobility with two Fermi level such that the electron and hole carrier concentration is ncarrier. Also see mob_maxiter.
Note that the IBTE can only be solved on a homogeneous grid. You can use k-point symmetry to reduce the computational time with mp_mesh_k.
|
iverbosity¶
Type |
INTEGER
|
Default |
0
|
Description |
0 = short output
1 = verbose output.
2 = verbose output for the superconducting part only.
3 = verbose output for the electron-phonon part only [mode resolved linewidths etc..].
|
kerread¶
Type |
LOGICAL
|
Default |
.false.
|
Description |
If .true. read Kp and Km kernels from files .ker when solving the real-axis Eliashberg equations.
|
kerwrite¶
Type |
LOGICAL
|
Default |
.false.
|
Description |
If .true. write Kp and Km kernels to files .ker when solving the real-axis Eliashberg equations.
|
kmaps¶
Type |
LOGICAL
|
Default |
.false.
|
Description |
Generate the map k+q –> k for folding the rotation matrix U(k+q). If .true., the program reads ‘prefix.kmap’ and ‘prefix.kgmap’ from file. If .false., they are calculated.
Note that for a restart with epwread =.true., kmaps also needs to be set to true (since the information to potentially calculate kgmaps is not generated in a restart run). However, the files “prefix.kmap” and “prefix.kgmap” themselves are actually not used if epwread=.true. and hence need not actually be there.
|
lacon¶
Type |
LOGICAL
|
Default |
.false.
|
Description |
laniso¶
Type |
LOGICAL
|
Default |
.false.
|
Description |
If .true. solve the anisotropic Eliashberg equations on the imaginary-axis. To solve the equations,
*.ephmat, *.freq, *.egnv, and *.ikmap files should be provided. These files are described under ephwrite variable. |
lifc¶
Type |
LOGICAL
|
Default |
.false.
|
Description |
If .true. uses the real-space inter-atomic force constant generated by q2r.x. The resulting file must be named “ifc.q2r”. The file has to be placed in the same directory as the dvscf files. In the case of SOC, the file must be named “ifc.q2r.xml” and be in xml format. See asr_typ for the type of acoustic sum rules that can be imposed.
|
limag¶
Type |
LOGICAL
|
Default |
.false.
|
Description |
If .true. solve the imaginary-axis Eliashberg equations.
|
lindabs¶
Type |
LOGICAL
|
Default |
.false.
|
Description |
liso¶
Type |
LOGICAL
|
Default |
.false.
|
Description |
If .true. solve the isotropic Eliashberg equations on the real- or imaginary-axis. To solve the equations provide either: (1) Eliashberg spectral function file using fila2f variable. (2)
*.ephmat, *.freq, *.egnv, and *.ikmap files. These files are described under ephwrite variable. |
lpade¶
Type |
LOGICAL
|
Default |
.false.
|
Description |
If .true. Padé approximants to continue the imaginary-axis Eliashberg equations to real-axis. This works with limag =.true.
|
lphase¶
Type |
LOGICAL
|
Default |
.false.
|
Description |
If .true. then fix the gauge for the interpolated dynamical matrix and electronic Hamiltonian.
|
lpolar¶
Type |
LOGICAL
|
Default |
.false.
|
Description |
If .true. enable the correct Wannier interpolation in the case of polar material.
|
lreal¶
Type |
LOGICAL
|
Default |
.false.
|
Description |
If .true. solve the Eliashberg equations directly on the real-axis. Only the isotropic case (liso =.true.) is implemented.
|
lscreen¶
Type |
LOGICAL
|
Default |
.false.
|
Description |
If .true. the el-ph matrix elements are screened by the RPA or TF dielectric function. See (scr_typ).
|
lunif¶
Type |
LOGICAL
|
Default |
.true.
|
Description |
If .true. a uniform frequency grid is defined between (wsfc,wscut) for solving the real-axis Eliashberg equations. Works only with lreal =.true.
|
longrange¶
Type |
LOGICAL
|
Default |
.false.
|
Description |
If .true. only the long-range part of the electron-phonon matrix elements are calculated. Works only with lpolar =.true.
|
max_memlt¶
Type |
REAL
|
Default |
2.85d0
|
Description |
Maximum memory that can be allocated per pool in [Gb].
|
meff¶
Type |
REAL
|
Default |
12.0
|
Description |
Density of state effective mass for electron-plasmon.
|
mob_maxiter¶
Type |
INTEGER
|
Default |
50
|
Description |
Maximum number of iteration during the IBTE.
|
mp_mesh_k¶
Type |
LOGICAL
|
Default |
.false.
|
Description |
If .true., fine electronic mesh is in the irr. wedge, else a uniform grid throughout the BZ is used.
|
mp_mesh_q¶
Type |
LOGICAL
|
Default |
.false.
|
Description |
If .true., fine phonon mesh is in the irr. wedge, else a uniform grid throughout the BZ is used. Not currently in use.
|
ncarrier¶
Type |
REAL
|
Default |
1.0d+13
|
Description |
If carrier = .true. then compute the intrinsic mobility with ncarrier concentration (in cm^-3). If ncarrier is positive it will compute the electron mobility and if it is negative it will compute the hole mobility. If int_mob is also .true. then it will compute both the electron and hole mobility, which is the recommended way to compute mobility.
|
nc¶
Type |
REAL
|
Default |
4.0d0
|
Description |
Number of carriers per unit cell that participate to the conduction in the Ziman’s resistivity formula. Typically this corresponds to the number of bands crossing the Fermi level. This can be a fractional number.
|
nest_fn¶
Type |
LOGICAL
|
Default |
.false.
|
Description |
Calculate the electronic nesting function.
|
ngaussw¶
Type |
INTEGER
|
Default |
1
|
Description |
Smearing type for FS average after Wannier interpolation
|
nk1, nk2, nk3¶
Type |
INTEGER
|
Default |
0
|
Description |
Dimensions of the coarse electronic grid, corresponds to the nscf calculation and wfs in the outdir.
|
nkf1, nkf2, nqf3¶
Type |
INTEGER
|
Default |
0
|
Description |
Dimensions of the fine electron grid, if filkf is not given.
|
nq1, nq2, nq3¶
Type |
INTEGER
|
Default |
0
|
Description |
Dimensions of the coarse phonon grid, corresponds to the nqs list.
|
nqf1, nqf2, nqf3¶
Type |
INTEGER
|
Default |
0
|
Description |
Dimensions of the fine phonon grid, if filqf is not given.
|
npade¶
Type |
INTEGER
|
Default |
90
|
Description |
Percentage of Matsubara points used in Padé continuation.
|
nqsmear¶
Type |
INTEGER
|
Default |
10
|
Description |
Number of different smearings used to calculate the a2f.
|
nsiter¶
Type |
INTEGER
|
Default |
40
|
Description |
Number of iteration for the self-consistency cycle when solving the real- or imaginary-axis Eliashberg equations.
|
nsmear¶
Type |
INTEGER
|
Default |
1
|
Description |
Number of different smearings used to calculate the phonon self-energy.
|
nstemp¶
Type |
INTEGER
|
Default |
1
|
Description |
Number of temperature points used for superconductivitiy, transport, indabs, etc.. If nstemp is left blank, or is equivalent to the number of entries in temps(:), then the temperatures provided in temps(:) are used. If nstemp>2 and only two temperatures are given in temps(:), then an evenly spaced temperature grid with steps between points given by (temps(2) - temps(1)) / (nstemp-1) is generated. This grid contains nstemp points. nstemp cannot be larger than 50.
|
nswi¶
Type |
INTEGER
|
Default |
0
|
Description |
nswc¶
Type |
INTEGER
|
Default |
0
|
Description |
nswfc¶
Type |
INTEGER
|
Default |
0
|
Description |
muc¶
Type |
REAL
|
Default |
0.d0
|
Description |
Effective Coulomb potential used in the Eliashberg equations.
|
nw¶
Type |
INTEGER
|
Default |
10
|
Description |
Number of bins for frequency scan in delta( e_k - e_k+q - w).
|
nw_specfun¶
Type |
INTEGER
|
Default |
100
|
Description |
Number of bins for frequency in electron spectral function.
|
phonselfen¶
Type |
LOGICAL
|
Default |
.false.
|
Description |
Calculate the phonon self-energy from the el-ph interaction.
|
plselfen¶
Type |
LOGICAL
|
Default |
.false.
|
Description |
prefix¶
Type |
CHARACTER
|
Default |
‘pwscf’
|
Description |
Prepended to input/output filenames. Must be the same used in the calculation of the wfs and phonons.
|
prtgkk¶
Type |
LOGICAL
|
Default |
.false.
|
Description |
Allows to print the electron-phonon vertex |g| (in meV) for each q-point, k-point, i-band, j-band and modes.
Note: Average over degenerate i-band, j-band and modes is performed but not on degenerate k or q-points.
Warning: this produces huge text data in the main output file and considerably slows down the calculation.
Suggestion: Use only 1 k-point (like Gamma).
|
pwc¶
Type |
REAL
|
Default |
1.0
|
Description |
rand_nq, rand_nk¶
Type |
INTEGER
|
Default |
1
|
Description |
number of random q,k-vectors on the fine mesh
|
rand_q, rand_k¶
Type |
LOGICAL
|
Default |
.false.
|
Description |
q/k-vectors on the fine mesh are generated randomly
|
restart¶
Type |
LOGICAL
|
Default |
.false.
|
Description |
Create a restart point every restart_step q-points from the fine grid during the interpolation stage.
|
restart_filq¶
Type |
CHARACTER
|
Default |
'' |
Description |
Input file to restart from an exisiting q-file. Use to merge different q-grid scattering rates.
|
restart_step¶
Type |
INTEGER
|
Default |
100
|
Description |
Frequency of restart points during the fine q-grid interpolation phase. This produces restart files called XXX.sigma_restart1
|
scr_typ¶
Type |
INTEGER
|
Default |
0
|
Description |
If 0 calculates the Lindhard screening, if 1 the Thomas-Fermi screening. Only relevant if lscreen = .true.
|
scatread¶
Type |
LOGICAL
|
Default |
.false.
|
Description |
If .true. the current scattering rate file is read from file.
|
scattering¶
Type |
LOGICAL
|
Default |
.false.
|
Description |
If .true. computes scattering rates. See also scattering_serta for the type of scattering.
|
scattering_serta¶
Type |
LOGICAL
|
Default |
.false.
|
Description |
If .true. computes scattering rates in the self-energy relaxation time approximation. See S. Poncé, E. R. Margine and F. Giustino, Phys. Rev. B 97, 121201 (2018) for more information.
|
scattering_0rta¶
Type |
LOGICAL
|
Default |
.false.
|
Description |
If .true. then the scattering rates are calculated using 0th order relaxation time approximation.
|
scissor¶
Type |
REAL
|
Default |
0.0
|
Description |
Gives the value of the scissor shift of the gap (in eV).
|
selecqread¶
Type |
LOGICAL
|
Default |
.false.
|
Description |
If .true. then restart from the selecq.fmt file
|
smear_rpa¶
Type |
REAL
|
Default |
0.05d0
|
Description |
Smearing for the calculation of the Lindhard function (in eV). Only relevant if lscreen = .true.
|
specfun_el¶
Type |
LOGICAL
|
Default |
.false.
|
Description |
Calculate the electron spectral function from the e-ph interaction. The relevant variables in this case are wmin_specfun, wmax_specfun and nw_specfun.
|
specfun_ph¶
Type |
LOGICAL
|
Default |
.false.
|
Description |
Calculate the phonon spectral function from the e-ph interaction. The relevant variables in this case are wmin_specfun, wmax_specfun and nw_specfun.
|
specfun_pl¶
Type |
LOGICAL
|
Default |
.false.
|
Description |
Calculate electron-plasmon spectral function. The relevant variables in this case are wmin_specfun, wmax_specfun and nw_specfun. See also nel, meff, epsiHEG.
|
system_2d¶
Type |
LOGICAL
|
Default |
.false.
|
Description |
If .true. the system is two-dimensional (vaccum is in z-direction) and the k and q meshes are defined in the xy-plane.
|
shortrange¶
Type |
LOGICAL
|
Default |
.false.
|
Description |
If .true. then computes the short-range part of the electron-phonon matrix elements. Works only with lpolar =.true.
|
temps¶
Type |
REAL(nstemp)
|
Default |
300.d0 Kelvin
|
Description |
Temperature values used in superconductivitiy, transport, indabs, etc. in kelvin unit. If no temps are provided, temps=300 and nstemp =1. If two temps are provided, with temps(1)<temps(2) and nstemp >2, then temps is transformed into an evenly spaced grid with nstemp points, including temps(1) and temps(2) as the minimum and maximum values, respectively [Ex)
nstemp = 5 temps = 300 500]. In this case, points are spaced according to (temps(2) - temps(1)) / (nstemp-1). Otherwise, temps is treated as a list, with the given temperatures used directly [Ex) temps = 17 20 30]. No more than 50 temperatures can be supplied in this way. |
tc_linear¶
Type |
LOGICAL
|
Default |
.false.
|
Description |
If .true. linearized Eliashberg eqn. for superconducting transition temperature Tc will be solved.
|
tc_linear_solver¶
Type |
CHARACTER
|
Default |
‘power’
|
Description |
Algorithm to solve Tc eigenvalue problem. Possible algorithms are ‘power’, and ‘lapack’.
|
vme¶
Type |
CHARACTER
|
Default |
‘wannier’
|
Description |
if ‘dipole’ then computes the velocity as dipole+commutator = <psi_mk|p+i[V_NL,r]|psi_nk>. If ‘wannier’ then computes the velocity as dH_nmk/dk - i(e_nk-e_mk)A_nmk where A is the Berry connection. Note: Before v5.4, vme = .FALSE. was the velocity in the local approximation as <psi_mk|p|psi_nk>. Before v5.4, vme = .TRUE. was the same as ‘wannier’.
|
wannierize¶
Type |
LOGICAL
|
Default |
.false.
|
Description |
Calculate the Wannier functions using W90 library calls and write rotation matrix to file ‘filukk’. If .false., filukk is read from disk.
|
wepexst¶
Type |
LOGICAL
|
Default |
.false.
|
Description |
If .true. then prefix.epmatwe files are already on disk (don’t recalculate). This is a debugging parameter.
|
wmax_specfun¶
Type |
REAL
|
Default |
0.d0
|
Description |
The upper boundary for the frequency in the electron spectral function in [eV].
|
wmin_specfun¶
Type |
REAL
|
Default |
0.d0
|
Description |
The lower boundary for the frequency in the electron spectral function in [eV].
|
wscut¶
Type |
REAL
|
Default |
1.d0
|
Description |
Upper limit over frequency integration/summation in the Eliashberg equations in [eV]. For limag =.true., wscut is ignored if the number of frequency points is given using variable nswi.
|
auto_projections¶
Type |
LOGICAL
|
Default |
.false.
|
Description |
If .true. then automatically generate initial projections for Wannier90. It requires scdm_proj =.true.
|
dis_froz_min, dis_froz_max¶
Type |
REAL
|
Default |
-1d3, -0.9d3
|
Description |
Window which includes frozen states for Wannier90. See wannier90 documentation.
|
dis_win_max¶
Type |
REAL
|
Default |
-1d3, 1d3
|
Description |
Maximum value of the outer window. See wannier90 documentation.
|
iprint¶
Type |
INTEGER
|
Default |
2
|
Description |
Verbosity level of Wannier90 code. See wannier90 documentation.
|
num_iter¶
Type |
INTEGER
|
Default |
200
|
Description |
Number of iterations passed to Wannier90 for minimization. See wannier90 documentation.
|
proj(:)¶
Type |
CHARACTER
|
Default |
'' |
Description |
Initial projections used in the Wannier90 calculation. Simple solution is
proj(1) = 'random'. See wannier90 documentation. |
reduce_unk¶
Type |
LOGICAL
|
Default |
.false.
|
Description |
If .true. then plot Wannier functions on reduced grids.
|
scdm_entanglement¶
Type |
CHARACTER
|
Default |
‘isolated’
|
Description |
Disentanglement type in the SCDM algorithm.
|
scdm_mu¶
Type |
REAL
|
Default |
0.d0
|
Description |
Parameter for Wannier functions via SCDM algorithm.
|
scdm_proj¶
Type |
LOGICAL
|
Default |
.false.
|
Description |
If .true. then calculate MLWFs without an initial guess via the SCDM algorithm.
|
scdm_sigma¶
Type |
REAL
|
Default |
1.d0
|
Description |
Parameter for Wannier functions via SCDM algorithm.
|
wannier_plot¶
Type |
LOGICAL
|
Default |
.false.
|
Description |
If .true. then plot Wannier functions.
|
wannier_plot_list¶
Type |
CHARACTER
|
Default |
'' |
Description |
Field read for parsing Wannier function list.
|
wannier_plot_radius¶
Type |
REAL
|
Default |
3.5d0
|
Description |
Cut-off radius for plotting Wannier functions.
|
wannier_plot_scale¶
Type |
REAL
|
Default |
1.0d0
|
Description |
Scaling parameter for cube files.
|
wannier_plot_supercell¶
Type |
INTEGER(3)
|
Default |
(/5,5,5/)
|
Description |
Size of supercell for plotting Wannier functions
|
wdata(:)¶
Type |
CHARACTER
|
Default |
'' |
Description |
Any extra inforumation to be used in the Wannier90 calculation should be included here. These characters will be written to the ‘prefix.win’ file. For example to plot the first Wannier function in xcrysden format:
—————————————————–
wdata(1) = 'wannier_plot = true'wdata(2) = 'wannier_plot_list : 1'—————————————————–
See wannier90 documentation.
|
plrn¶
Type |
LOGICAL
|
Default |
.false.
|
Description |
If .true. polaron calculations are activated.
|
type_plrn¶
Type |
INTEGER
|
Default |
-1
|
Description |
Polaron type, -1 for electron polaron and 1 for hole polaron.
|
init_plrn¶
Type |
INTEGER
|
Default |
1
|
Description |
Method to initialize the polaron wavefunction in the self-consistent loop. 1 for Gaussian wave function initialization (see init_sigma_plrn). 6 for fixed atomic displacement configuration \(\{\Delta \tau_{\kappa\alpha p}\}\) initialization (see init_ntau_plrn).
|
init_sigma_plrn¶
Type |
REAL
|
Default |
4.6
|
Description |
Width (in bohr) of Gaussian initialization wave function, \(A_{n\mathbf{k}} = \exp(-\sigma_p|\mathbf{k}-\mathbf{k}_0|)\), where \(\mathbf{k}_0\) is given by init_k0_plrn.
|
init_k0_plrn¶
Type |
REAL, DIMENSION(3)
|
Default |
:math: mathbf{k}_{mathrm{CBM/VBM}}
|
Description |
:math: mathbf{k}-point (in crystal coordinates) in which the initialization Gaussian wave packet is centered.
|
init_ntau_plrn¶
Type |
INTEGER
|
Default |
1
|
Description |
Number of atomic displacements configurations to be considered if init_plrn =6. If init_ntau_plrn=1, the displacements are read from the dtau_disp.plrn file. If init_ntau_plrn=N>1, the displacements are read from the dtau_disp.plrn_i, where i=1, …, N, files.
|
conv_thr_plrn¶
Type |
REAL
|
Default |
1.0d-5
|
Description |
The converge threshold in the ab initio polaron equations (in bohr). The self-consistency is achieved when \(\max|\Delta \tau^{\mathrm{save}}_{\kappa\alpha p} - \Delta \tau_{\kappa\alpha p}| < \varepsilon_\mathrm{scf}\).
|
niter_plrn¶
Type |
INTEGER
|
Default |
50
|
Description |
The maximum number of iterations in the self-consistent loop in the ab initio polaron equations.
|
ethrdg_plrn¶
Type |
REAL
|
Default |
1.0d-6
|
Description |
Converge threshold (in Ry) in the diagonalization of the effective polaron Hamiltonian.
|
adapt_ethrdg_plrn¶
Type |
LOGICAL
|
Default |
.false.
|
Description |
If .true. the adaptive diagonalization threshold for the effective polaron Hamiltonian is activated.
|
init_ethrdg_plrn¶
Type |
REAL
|
Default |
1.0d-2
|
Description |
Initial coarse threshold (in Ry) to be considered in the diagonalization of the effective polaron Hamiltonian.
|
nethrdg_plrn¶
Type |
INTEGER
|
Default |
11
|
Description |
Number of adaptive diagonalization thresholds to be considered, in logarithmic steps, until reaching final ethrdg_plrn.
|
io_lvl_plrn¶
Type |
INTEGER
|
Default |
0
|
Description |
I/O level of polaron calculations. If io_lvl_plrn=1, write/read electron-phonon matrix elements to file. If io_lvl_plrn=0, keep them in memory.
|
restart_plrn¶
Type |
LOGICAL
|
Default |
.false.
|
Description |
If .true. self-consistent solution of polaron equations is skipped and post-processing calculations are activated.
|
interp_Bqu_plrn¶
Type |
LOGICAL
|
Default |
.false.
|
Description |
If .true. \(B_{\mathbf{q}\nu}\) is interpolated into the fine q-grid or path.
|
interp_Ank_plrn¶
Type |
LOGICAL
|
Default |
.false.
|
Description |
If .true. \(A_{n\mathbf{k}}\) is interpolated into the fine k-grid or path.
|
cal_psir_plrn¶
Type |
LOGICAL
|
Default |
.false.
|
Description |
If .true. the real-space polaron wavefunction \(\Psi(\mathbf{r})\) is calculated (see step_wf_grid_plrn). Output file is written in .xsf format (psir_plrn.xsf).
|
step_wf_grid_plrn¶
Type |
INTEGER
|
Default |
1
|
Description |
Write \(\Psi(\mathbf{r})\) only in every step_wf_grid_plrn grid point of the original grid, given by the Wannier function .cube files.
|
scell_mat_plrn¶
Type |
LOGICAL
|
Default |
.false.
|
Description |
If .true. the non-diagonal supercell calculation is activated for polarons.
|
scell_mat¶
Type |
INTEGER, DIMENSION(3, 3)
|
Default |
(/ (/1, 0, 0/), (/0, 1, 0/), (/0, 0, 1/) /)
|
Description |
Transformation matrix :math: S from the unit cell to the (in general non-diagonal) supercell. :math: vec{a}_{s} = S vec{a}_p, where vec{a}_{s} and vec{a}_{p} indicate supercell and the unit cell lattice vectors, respectively.
|
ZG.x and disca.x input flags are provided in this link.